{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Demonstrating Proper H2 Dissociation using GVB\n",
    "\n",
    "One of the big flaws of Hartree Fock theory is its inability to describe low-overlap/dissociated chemical bonds. Use the GVB capability in PyQuante to illustrate this as simply as possible."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "%matplotlib inline\n",
    "from pyquante2.scf.mcscf import gvb\n",
    "from pyquante2.geo.samples import h\n",
    "from pyquante2.geo.molecule import molecule\n",
    "import matplotlib.pyplot as plt"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {
    "collapsed": true
   },
   "source": [
    "First, get the HF energy for H atom:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "-0.466581845469\n"
     ]
    }
   ],
   "source": [
    "Eh = gvb(h)\n",
    "print Eh"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Now do the HF dissociation for H2 under HF:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "Rs = [0.3,0.5,0.6,0.7,0.8,0.9,1.1,1.3,1.5,1.7,1.9,2.5]\n",
    "\n",
    "Ehf = []\n",
    "for R in Rs:\n",
    "    h2 = molecule([(1,0,0,-R/2.),(1,0,0,R/2)],units='Angstrom')\n",
    "    Ehf.append(gvb(h2))\n",
    "    \n",
    "Egvb = []\n",
    "for R in Rs:\n",
    "    h2 = molecule([(1,0,0,-R/2.),(1,0,0,R/2)],units='Angstrom')\n",
    "    Egvb.append(gvb(h2,npair=1))\n",
    "\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "<matplotlib.legend.Legend at 0x10dbc02d0>"
      ]
     },
     "execution_count": 4,
     "metadata": {},
     "output_type": "execute_result"
    },
    {
     "data": {
      "image/png": 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hiwPFNYQP8OG+OfFcOSlS+hOIDnHZYCTU6JnqJj1ThegTymubWLoph6XfZVNa00RCxACe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\nWpBgFEIIIVqQYBRCCCFa+H/Yx+G6x13JAwAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "<matplotlib.figure.Figure at 0x10a667fd0>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "plt.plot(Rs,Ehf,label='HF')\n",
    "plt.plot(Rs,Egvb,label='GVB')\n",
    "plt.axhline(y=2*Eh,color='k')\n",
    "plt.legend(bbox_to_anchor=(1.05, 1), loc=2, borderaxespad=0.) "
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Pick a geometry close to dissociation and plot orbitals:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "R = 1.5\n",
    "h2 = molecule([(1,0,0,-R/2.),(1,0,0,R/2)],units='Angstrom')\n",
    "E,orbs = gvb(h2,npair=1,return_orbs=True)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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GDcPly5fx8OFDTJo0CUFBQfD19YWRkRGys7PLPNIWQqBDhw74+uuvERQUhAsXLkBHRwfp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\n",
      "text/plain": [
       "<matplotlib.figure.Figure at 0x10a667490>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "from pyquante2.graphics.contourplot import contourplot\n",
    "from pyquante2.basis.basisset import basisset\n",
    "bfs = basisset(h2,'sto3g')\n",
    "contourplot('xz',h2,orbs[1],bfs,title=\"Orbital 2\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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XX3/NlClTePzxx/niiy84cuSI/96jjRo1YtiwYVx44YX+1nz9+vVZs2YN/fv3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\nhc8AAAAASUVORK5CYII=\n",
      "text/plain": [
       "<matplotlib.figure.Figure at 0x109a20310>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "contourplot('xz',h2,orbs[0],bfs,title=\"Orbital 1\")"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "In this case the orbitals were swapped: the *g* orbital is the second orbital, and the *u* orbital is the first orbital. This can happen when the bonds are close to dissociation, and both orbitals are equally occupied."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": []
  }
 ],
 "metadata": {
  "kernelspec": {
   "display_name": "Python 2",
   "language": "python",
   "name": "python2"
  },
  "language_info": {
   "codemirror_mode": {
    "name": "ipython",
    "version": 2
   },
   "file_extension": ".py",
   "mimetype": "text/x-python",
   "name": "python",
   "nbconvert_exporter": "python",
   "pygments_lexer": "ipython2",
   "version": "2.7.6"
  }
 },
 "nbformat": 4,
 "nbformat_minor": 2
}
